1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine

C9H16NO3P — CID 86734614

IUPAC1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine
SMILESCOP(=O)(CC1(N)C=CC=CC1)OC
InChIInChI=1S/C9H16NO3P/c1-12-14(11,13-2)8-9(10)6-4-3-5-7-9/h3-6H,7-8,10H2,1-2H3
InChIKeyNZNBTBLFMXURSX-UHFFFAOYSA-N
MW217.21 g/mol
LogP1.69
Rot. Bonds4

About 1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine

1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 86734614) has the molecular formula C9H16NO3P and a molecular weight of 217.21 g/mol. Its IUPAC name is 1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine
PubChem CID86734614
Molecular FormulaC9H16NO3P
Molecular Weight217.21 g/mol
Exact Mass217.09
IUPAC Name1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine
SMILESCOP(=O)(CC1(N)C=CC=CC1)OC
InChIInChI=1S/C9H16NO3P/c1-12-14(11,13-2)8-9(10)6-4-3-5-7-9/h3-6H,7-8,10H2,1-2H3
InChIKeyNZNBTBLFMXURSX-UHFFFAOYSA-N
XLogP1.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-ethylcyclohexa-2,4-dien-1-amine
CID 44624339
1-[(1-aminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-amine
CID 24848468
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine
CID 53446414
(1R)-3-methoxy-1-(1-methylcyclohexa-2,4-dien-1-yl)propan-1-amine
CID 130391003
cyclohexa-2,4-diene-1,1-diamine;methanamine
CID 174570033
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
cyclohexa-2,4-diene-1,1-diamine;tetrahydrochloride
CID 19421136
1-(1-methoxycyclohexa-2,4-dien-1-yl)ethanamine
CID 22011035
dimethoxyphosphorylmethanamine
CID 13310504
1-tert-butylcyclohexa-2,4-dien-1-amine
CID 150805435
(1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
CID 141098914
(2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid
CID 157157210

Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine (CID 86734614) is 1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine is COP(=O)(CC1(N)C=CC=CC1)OC.
What is the InChIKey of 1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is NZNBTBLFMXURSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO3P/c1-12-14(11,13-2)8-9(10)6-4-3-5-7-9/h3-6H,7-8,10H2,1-2H3.
What are the key properties of 1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine?
1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 217.21 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 86734614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).